4,4,4-trifluorobut-2-enenitrile

• ChemBase ID: 8212
• Molecular Formular: C4H2F3N
• Molecular Mass: 121.0605896
• Monoisotopic Mass: 121.01393373
• SMILES: C(=C\C#N)/C(F)(F)F
• Canonical SMILES: N#C/C=C/C(F)(F)F
• InChI: InChI=1S/C4H2F3N/c5-4(6,7)2-1-3-8/h1-2H/b2-1+
• InChIKey: LHWSEFCIRYVTLZ-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluorobut-2-enenitrile; (2E)-4,4,4-trifluorobut-2-enenitrile
• IUPAC Traditional name: 4,4,4-trifluorobut-2-enenitrile; (2E)-4,4,4-trifluorobut-2-enenitrile
• Synonyms: 4,4,4-Trifluorobut-2-enenitrile; 4,4,4-Trifluorocrotononitrile 95%; 4,4,4-Trifluoro-2-butenenitrile; 4,4,4-Trifluorocrotononitrile; 4,4,4-Trifluorocrotononitrile; 4,4,4-trifluorobut-2-enenitrile; 4,4,4-三氟丁烯腈

Database IDs

• CAS Number: 406-86-0
• EC Number: 000-000-0
• MDL Number: MFCD00190645
• Beilstein Number: 6381034
• PubChem SID: 160971519
• PubChem CID: 5708782

CALCULATED PROPERTIES

• Acid pKa: 19.18832
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5086249
• LogD (pH = 7.4): 1.5086249
• Log P: 1.5086249
• Molar Refractivity: 22.8767 cm^3
• Polarizability: 7.397362 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84-85°C; 84-85°C
• Hydrophobicity(logP): 0.229

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic
• European Hazard Symbols: Toxic (T)
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 23-26-27-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H300-H310-H330-H315-H319-H335
• GHS Precautionary statements: P260-P301+P310-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A

Product Information

• Purity: 95%; 95+%; 96%